4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione

C10H10ClN3OS2 — CID 66559138

IUPAC4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione
SMILESS=C1N=C2C(CCCN2Cc2cnc(Cl)s2)O1
InChIInChI=1S/C10H10ClN3OS2/c11-9-12-4-6(17-9)5-14-3-1-2-7-8(14)13-10(16)15-7/h4,7H,1-3,5H2
InChIKeyIPXJGUIGHQFKGO-UHFFFAOYSA-N
MW287.80 g/mol
LogP2.47
Rot. Bonds2

About 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione

4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione (PubChem CID 66559138) has the molecular formula C10H10ClN3OS2 and a molecular weight of 287.80 g/mol. Its IUPAC name is 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione.

Molecular Properties

Compound Name4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione
PubChem CID66559138
Molecular FormulaC10H10ClN3OS2
Molecular Weight287.80 g/mol
Exact Mass287.00
IUPAC Name4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione
SMILESS=C1N=C2C(CCCN2Cc2cnc(Cl)s2)O1
InChIInChI=1S/C10H10ClN3OS2/c11-9-12-4-6(17-9)5-14-3-1-2-7-8(14)13-10(16)15-7/h4,7H,1-3,5H2
InChIKeyIPXJGUIGHQFKGO-UHFFFAOYSA-N
XLogP2.47
TPSA37.72 Ų
H-Bond Donors
H-Bond Acceptors5
Rotatable Bonds2
Heavy Atoms17
Complexity—

Lipinski Rule of Five

Passes Rule of Five

RuleValue
MW ≤ 500287.80
LogP ≤ 52.47
H-Bond Donors ≤ 50
H-Bond Acceptors ≤ 105

Computed Properties (RDKit)

Structural Alerts{'alert_name': 'Thiocarbonyl_group', 'substructure': 'N/A'}

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Frequently Asked Questions

What is the IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione?
The IUPAC name of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione (CID 66559138) is 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione.
What is the SMILES notation for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione?
The canonical SMILES for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione is S=C1N=C2C(CCCN2Cc2cnc(Cl)s2)O1.
What is the InChIKey of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione?
The InChIKey is IPXJGUIGHQFKGO-UHFFFAOYSA-N. The full InChI is InChI=1S/C10H10ClN3OS2/c11-9-12-4-6(17-9)5-14-3-1-2-7-8(14)13-10(16)15-7/h4,7H,1-3,5H2.
What are the key properties of 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione?
4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione has a molecular weight of 287.80 g/mol, XLogP of 2.47, 2 rotatable bonds, 0 hydrogen bond donors, and 5 hydrogen bond acceptors.
Where does this data come from?
All data for 4-[(2-chloro-1,3-thiazol-5-yl)methyl]-5,6,7,7a-tetrahydro-[1,3]oxazolo[4,5-b]pyridine-2-thione is sourced from PubChem (CID 66559138), the world's largest open chemistry database maintained by the National Library of Medicine (NIH).